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

• ChemBase编号: 502088
• 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)Cc1cnccc1)N(C)C)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccnc1
• InChI: InChI=1S/C24H40N4O/c1-27(2)23-14-16-28(18-20-9-8-15-25-17-20)19-21(23)12-13-24(29)26-22-10-6-4-3-5-7-11-22/h8-9,15,17,21-23H,3-7,10-14,16,18-19H2,1-2H3,(H,26,29)/t21-,23+/m0/s1
• InChIKey: BNWVLQGBZNVMDF-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.918122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7038867
• LogD (pH = 7.4): 0.21993646
• Log P: 2.8771367
• 摩尔折射率: 120.1138 cm^3
• 极化性: 47.236477 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.72
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6