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

• ChemBase编号: 460418
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cnccc1)N(C)C)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccnc1
• InChI: InChI=1S/C23H38N4O/c1-26(2)22-13-15-27(17-19-8-7-14-24-16-19)18-20(22)11-12-23(28)25-21-9-5-3-4-6-10-21/h7-8,14,16,20-22H,3-6,9-13,15,17-18H2,1-2H3,(H,25,28)/t20-,22+/m0/s1
• InChIKey: HASPAQITJGRJFL-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.888537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1484554
• LogD (pH = 7.4): -0.2246322
• Log P: 2.432568
• 摩尔折射率: 115.5128 cm^3
• 极化性: 45.391872 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: 1.7
• LOG S: -2.35
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6