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

• ChemBase编号: 537735
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N(CC1CN(C(C)C)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)C(C)C)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H32N4O/c1-16(2)24-12-7-8-18(15-24)14-23(4)21(26)11-13-25-17(3)22-19-9-5-6-10-20(19)25/h5-6,9-10,16,18H,7-8,11-15H2,1-4H3
• InChIKey: FNURSBGVRJFBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7887559
• LogD (pH = 7.4): 0.19384271
• Log P: 2.2639968
• 摩尔折射率: 106.0432 cm^3
• 极化性: 42.381382 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6