N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 450293
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1)C1N(C)CCCC1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CCCCN1C)C)C
• InChI: InChI=1S/C24H38N4O3/c1-25(2)16-17-27(4)23(29)19-8-7-9-21(18-19)31-20-11-14-28(15-12-20)24(30)22-10-5-6-13-26(22)3/h7-9,18,20,22H,5-6,10-17H2,1-4H3
• InChIKey: CDEVMLBMEAPTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9498472
• LogD (pH = 7.4): -0.4344247
• Log P: 1.3397329
• 摩尔折射率: 124.4507 cm^3
• 极化性: 47.94701 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.0
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6