N-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 819755
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C2CCN(CC2)C)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H31N3O/c1-25-14-11-20(12-15-25)26-13-5-6-18(17-26)16-24-23(27)22-10-4-8-19-7-2-3-9-21(19)22/h2-4,7-10,18,20H,5-6,11-17H2,1H3,(H,24,27)
• InChIKey: IENFZLSRDMWDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-3-yl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4990485
• LogD (pH = 7.4): -0.15021008
• Log P: 2.5928087
• 摩尔折射率: 112.1047 cm^3
• 极化性: 44.430084 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4