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

• ChemBase编号: 534844
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NC1CC1
• InChI: InChI=1S/C22H33N3O/c26-22(23-20-8-9-20)19-7-4-13-25(17-19)21-11-15-24(16-12-21)14-10-18-5-2-1-3-6-18/h1-3,5-6,19-21H,4,7-17H2,(H,23,26)
• InChIKey: UGFRQICBJGEBOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.870696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0698352
• LogD (pH = 7.4): -0.6501063
• Log P: 2.341426
• 摩尔折射率: 106.9648 cm^3
• 极化性: 41.809006 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6