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

• ChemBase编号: 454712
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c29-20-22-9-17-27(18-10-22)25(30)23-7-4-13-28(19-23)24-11-15-26(16-12-24)14-8-21-5-2-1-3-6-21/h1-3,5-6,22-24,29H,4,7-20H2
• InChIKey: LTFQCNBMMXUEAM-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)methanol
• IUPAC传统名: (1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-yl)methanol
• 别名: (1-{[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-yl)methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.55
• 极化表面积: 47.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.46715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.553001
• LogD (pH = 7.4): -1.1452147
• Log P: 1.8781979
• 摩尔折射率: 123.1926 cm^3
• 极化性: 47.94385 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6