1-(1-methylpiperidin-4-yl)-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 595853
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(CC(C(=O)NCC2(c3ccccc3)CCCC2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C24H37N3O/c1-26-16-11-22(12-17-26)27-15-7-8-20(18-27)23(28)25-19-24(13-5-6-14-24)21-9-3-2-4-10-21/h2-4,9-10,20,22H,5-8,11-19H2,1H3,(H,25,28)
• InChIKey: SSWKATBVDDORCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• 别名: 1'-methyl-N-[(1-phenylcyclopentyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.113224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.082429
• LogD (pH = 7.4): 0.08510441
• Log P: 3.0442467
• 摩尔折射率: 116.0231 cm^3
• 极化性: 45.576412 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5