N-cyclopropyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 380619
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCOc2ccccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCOc1ccccc1)NC1CC1
• InChI: InChI=1S/C22H33N3O2/c26-22(23-19-8-9-19)18-5-4-12-25(17-18)20-10-13-24(14-11-20)15-16-27-21-6-2-1-3-7-21/h1-3,6-7,18-20H,4-5,8-17H2,(H,23,26)
• InChIKey: MZGXUJGUBXPAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-phenoxyethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-phenoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.870696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9181364
• LogD (pH = 7.4): -0.75830984
• Log P: 1.9723413
• 摩尔折射率: 108.1494 cm^3
• 极化性: 42.549305 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7