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

• ChemBase编号: 540918
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cnccc1)N(C)C)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccnc1)NCCN1CCCCC1
• InChI: InChI=1S/C23H39N5O/c1-26(2)22-10-15-28(18-20-7-6-11-24-17-20)19-21(22)8-9-23(29)25-12-16-27-13-4-3-5-14-27/h6-7,11,17,21-22H,3-5,8-10,12-16,18-19H2,1-2H3,(H,25,29)/t21-,22+/m0/s1
• InChIKey: DXMYHHUJMPUXED-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.954246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.346047
• LogD (pH = 7.4): -2.661515
• Log P: 1.0577395
• 摩尔折射率: 120.0587 cm^3
• 极化性: 46.91637 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -0.78
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8