(1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-yl)methanamine

• ChemBase编号: 494903
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c26-19-22-9-17-28(18-10-22)25(30)23-7-4-13-29(20-23)24-11-15-27(16-12-24)14-8-21-5-2-1-3-6-21/h1-3,5-6,22-24H,4,7-20,26H2
• InChIKey: VWZISELRCJTGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-yl)methanamine
• IUPAC传统名: (1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-yl)methanamine
• 别名: 1-(1-{[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.675448
• LogD (pH = 7.4): -3.6551735
• Log P: 1.771316
• 摩尔折射率: 124.8501 cm^3
• 极化性: 48.86759 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.6
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 6