(cyclohexylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 491828
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N(Cc1ccncc1)(CC1CCN(CC1)CCOC)CC1CCCCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)CC1CCCCC1
• InChI: InChI=1S/C22H37N3O/c1-26-16-15-24-13-9-22(10-14-24)19-25(17-20-5-3-2-4-6-20)18-21-7-11-23-12-8-21/h7-8,11-12,20,22H,2-6,9-10,13-19H2,1H3
• InChIKey: CQFZEZPREYHSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohexylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (cyclohexylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (cyclohexylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4670901
• LogD (pH = 7.4): -1.2187908
• Log P: 3.251685
• 摩尔折射率: 109.5014 cm^3
• 极化性: 43.0463 Å^3
• 极化表面积: 28.6 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: 3.85
• LOG S: -1.7
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8