3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 707890
• 分子式: C30H41ClN4O2
• 平均质量: 525.12514
• 单一同位素质量: 524.29180425
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)N2CCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C30H41ClN4O2/c1-37-29-10-3-2-9-28(29)34-19-17-33(18-20-34)27-13-16-32(22-24-7-6-8-26(31)21-24)23-25(27)11-12-30(36)35-14-4-5-15-35/h2-3,6-10,21,25,27H,4-5,11-20,22-23H2,1H3/t25-,27+/m0/s1
• InChIKey: JKIIIBXBGGRNTH-AHKZPQOWSA-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]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{(3S*,4R*)-1-(3-chlorobenzyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-4-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23874383
• LogD (pH = 7.4): 2.7717025
• Log P: 4.220488
• 摩尔折射率: 152.3088 cm^3
• 极化性: 58.823948 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.24
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7