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

• ChemBase编号: 712941
• 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)NC
• Canonical SMILES: CNC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c1-26-23-10-18-28(19-11-23)25(30)22-8-5-14-29(20-22)24-12-16-27(17-13-24)15-9-21-6-3-2-4-7-21/h2-4,6-7,22-24,26H,5,8-20H2,1H3
• InChIKey: YMNVLNSDKNSQTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.920042
• LogD (pH = 7.4): -4.070916
• Log P: 1.7432957
• 摩尔折射率: 124.8067 cm^3
• 极化性: 48.86759 Å^3
• 极化表面积: 38.82 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: 2.76
• LOG S: -4.57
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6