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

• ChemBase编号: 826183
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C[C@H]([C@H](CNC(=O)c2c3c(ccc2)cccc3)CC1)O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CC[C@H]([C@@H](C1)O)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H31N3O2/c1-25-12-10-19(11-13-25)26-14-9-18(22(27)16-26)15-24-23(28)21-8-4-6-17-5-2-3-7-20(17)21/h2-8,18-19,22,27H,9-16H2,1H3,(H,24,28)/t18-,22+/m0/s1
• InChIKey: PIGXDBDXXGELRO-PGRDOPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.481309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4852295
• LogD (pH = 7.4): -0.97515297
• Log P: 1.517905
• 摩尔折射率: 113.4662 cm^3
• 极化性: 45.011517 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.03
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4