N-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 477502
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C1(CCN(CC1)C)(N(C)C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)c1cccc(c1)CCC(O)(C)C)N(C)C
• InChI: InChI=1S/C21H35N3O2/c1-20(2,26)10-9-17-7-6-8-18(15-17)19(25)22-16-21(23(3)4)11-13-24(5)14-12-21/h6-8,15,26H,9-14,16H2,1-5H3,(H,22,25)
• InChIKey: IBEOGAUQNCPNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{[4-(dimethylamino)-1-methyl-4-piperidinyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.871536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0599837
• LogD (pH = 7.4): -0.5357809
• Log P: 1.6798134
• 摩尔折射率: 108.6218 cm^3
• 极化性: 41.811428 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.49
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7