3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 403191
• 分子式: C31H43ClN4O3
• 平均质量: 555.15112
• 单一同位素质量: 554.30236894
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCC2OCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCC1CCCO1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C31H43ClN4O3/c1-38-30-10-3-2-9-29(30)36-17-15-35(16-18-36)28-13-14-34(22-24-6-4-7-26(32)20-24)23-25(28)11-12-31(37)33-21-27-8-5-19-39-27/h2-4,6-7,9-10,20,25,27-28H,5,8,11-19,21-23H2,1H3,(H,33,37)/t25-,27?,28+/m0/s1
• InChIKey: NJFCVHZWOKHBLC-KXPDKNHFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.460346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.027859412
• LogD (pH = 7.4): 2.560818
• Log P: 4.0096035
• 摩尔折射率: 158.1258 cm^3
• 极化性: 61.357014 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.0
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9