N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 655444
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(CC(CCNC(=O)C2CCNCC2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCNCC1)NCCC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H37N3O/c24-20(18-10-12-21-13-11-18)22-14-9-17-6-5-15-23(16-17)19-7-3-1-2-4-8-19/h17-19,21H,1-16H2,(H,22,24)
• InChIKey: YYLDMWJAILONOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: N-[2-(1-cycloheptylpiperidin-3-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.286919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.247388
• LogD (pH = 7.4): -3.3034222
• Log P: 2.4727805
• 摩尔折射率: 100.2795 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.01
• LOG S: -4.22
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5