N-cyclopropyl-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 770295
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(cc2)C(C)C)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC1CC1
• InChI: InChI=1S/C24H37N3O/c1-18(2)20-7-5-19(6-8-20)16-26-14-11-23(12-15-26)27-13-3-4-21(17-27)24(28)25-22-9-10-22/h5-8,18,21-23H,3-4,9-17H2,1-2H3,(H,25,28)
• InChIKey: YYFKODXTWMVGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(4-isopropylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.902253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.83066
• LogD (pH = 7.4): 0.45571595
• Log P: 3.2977738
• 摩尔折射率: 116.4006 cm^3
• 极化性: 45.494316 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: 3.65
• LOG S: -3.73
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5