3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(cyclopropylmethyl)-N-propylpropanamide

• ChemBase编号: 341395
• 分子式: C33H48N4O2
• 平均质量: 532.75982
• 单一同位素质量: 532.3777268
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N(CC2CC2)CCC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C33H48N4O2/c1-3-18-37(25-28-13-14-28)33(38)16-15-29-26-34(24-27-9-5-4-6-10-27)19-17-30(29)35-20-22-36(23-21-35)31-11-7-8-12-32(31)39-2/h4-12,28-30H,3,13-26H2,1-2H3/t29-,30+/m0/s1
• InChIKey: LGMFPRLQZPBIAK-XZWHSSHBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(cyclopropylmethyl)-N-propylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(cyclopropylmethyl)-N-propylpropanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(cyclopropylmethyl)-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38493058
• LogD (pH = 7.4): 2.9561512
• Log P: 4.8705535
• 摩尔折射率: 161.1776 cm^3
• 极化性: 62.513836 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.03
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9