N-[(1-cyclobutylpiperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 511085
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1)C1CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)C1CCC1
• InChI: InChI=1S/C21H26N2O/c24-21(20-12-3-8-17-7-1-2-11-19(17)20)22-14-16-6-5-13-23(15-16)18-9-4-10-18/h1-3,7-8,11-12,16,18H,4-6,9-10,13-15H2,(H,22,24)
• InChIKey: FCHKFAIUZAAVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclobutylpiperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(1-cyclobutylpiperidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: N-[(1-cyclobutyl-3-piperidinyl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11230975
• LogD (pH = 7.4): 1.4566469
• Log P: 3.4761357
• 摩尔折射率: 98.4658 cm^3
• 极化性: 39.218063 Å^3
• 极化表面积: 32.34 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: 3.37
• LOG S: -4.45
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4