N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(diethylamino)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 727041
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CC
• InChI: InChI=1S/C24H40N4O/c1-3-26(4-2)20-24(29)28(17-21-10-8-14-25-16-21)19-22-11-9-15-27(18-22)23-12-6-5-7-13-23/h8,10,14,16,22-23H,3-7,9,11-13,15,17-20H2,1-2H3
• InChIKey: XANGEHRZIVVDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(diethylamino)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(diethylamino)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N~1~-[(1-cyclohexyl-3-piperidinyl)methyl]-N~2~,N~2~-diethyl-N~1~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1800199
• LogD (pH = 7.4): -0.45258665
• Log P: 2.857213
• 摩尔折射率: 120.8257 cm^3
• 极化性: 47.236412 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 3.48
• LOG S: -1.42
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6