3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 656496
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1ccccc1)N(C)C)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccccc1)NCCN1CCCCC1
• InChI: InChI=1S/C24H40N4O/c1-26(2)23-13-17-28(19-21-9-5-3-6-10-21)20-22(23)11-12-24(29)25-14-18-27-15-7-4-8-16-27/h3,5-6,9-10,22-23H,4,7-8,11-20H2,1-2H3,(H,25,29)/t22-,23+/m0/s1
• InChIKey: ATGBETLJXRKIHH-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(dimethylamino)-3-piperidinyl]-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.144085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6760044
• LogD (pH = 7.4): -1.6213399
• Log P: 2.2754118
• 摩尔折射率: 122.2156 cm^3
• 极化性: 47.834526 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.5
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8