N-methyl-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 330782
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C24H37N5O/c1-26-15-12-20(13-16-26)27(2)24(30)11-10-19-7-6-14-29(17-19)18-23-25-21-8-4-5-9-22(21)28(23)3/h4-5,8-9,19-20H,6-7,10-18H2,1-3H3
• InChIKey: KMNOZNATIIRNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1315973
• LogD (pH = 7.4): 0.3059507
• Log P: 1.9491935
• 摩尔折射率: 122.2826 cm^3
• 极化性: 48.701466 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6