3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 442034
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c21-20(25)23-12-4-7-18(15-23)19(24)22-13-10-17(11-14-22)9-8-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,21,25)
• InChIKey: PBGCFKXUKXYYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1132717
• LogD (pH = 7.4): 2.1132724
• Log P: 2.1132724
• 摩尔折射率: 98.7671 cm^3
• 极化性: 38.128746 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.37
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4