N-methyl-N-(oxan-4-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 566577
• 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)N(C1CCOCC1)C
• Canonical SMILES: O=C(N(C1CCOCC1)C)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c1-26(23-12-18-30-19-13-23)25(29)22-8-5-14-28(20-22)24-10-16-27(17-11-24)15-9-21-6-3-2-4-7-21/h2-4,6-7,22-24H,5,8-20H2,1H3
• InChIKey: CSPNHTMKEAVIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-yl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-1'-(2-phenylethyl)-N-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3704755
• LogD (pH = 7.4): -0.9626889
• Log P: 2.0607235
• 摩尔折射率: 123.1258 cm^3
• 极化性: 48.017574 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.6
• LOG S: -4.43
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6