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

• ChemBase编号: 414964
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H26N2O2/c27-21-12-10-18(11-13-21)16-26-14-4-5-19(17-26)15-25-24(28)23-9-3-7-20-6-1-2-8-22(20)23/h1-3,6-13,19,27H,4-5,14-17H2,(H,25,28)
• InChIKey: MASHIOSYWSNGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(4-hydroxyphenyl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-{[1-(4-hydroxybenzyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 9.544809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0557989
• LogD (pH = 7.4): 2.7898695
• Log P: 3.72722
• 摩尔折射率: 113.2471 cm^3
• 极化性: 44.609642 Å^3
• 极化表面积: 52.57 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: 3.83
• LOG S: -4.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5