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

• ChemBase编号: 400995
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1)C1CCCCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H30N2O/c26-23(22-14-6-10-19-9-4-5-13-21(19)22)24-16-18-8-7-15-25(17-18)20-11-2-1-3-12-20/h4-6,9-10,13-14,18,20H,1-3,7-8,11-12,15-17H2,(H,24,26)
• InChIKey: TZKSYCGPKYQAPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.402777
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.89712185
• LogD (pH = 7.4): 1.7275827
• Log P: 4.365273
• 摩尔折射率: 107.6678 cm^3
• 极化性: 42.911663 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: 4.48
• LOG S: -5.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4