1,3-dimethyl-5-({[1-(2-methylpropyl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 602843
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC1CCN(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C19H30N4O/c1-14(2)13-23-9-7-16(8-10-23)20-12-15-5-6-17-18(11-15)22(4)19(24)21(17)3/h5-6,11,14,16,20H,7-10,12-13H2,1-4H3
• InChIKey: BVHCPWIWTGEFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({[1-(2-methylpropyl)piperidin-4-yl]amino}methyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-({[1-(2-methylpropyl)piperidin-4-yl]amino}methyl)-1,3-benzodiazol-2-one
• 别名: 5-{[(1-isobutylpiperidin-4-yl)amino]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4237273
• LogD (pH = 7.4): -1.1290637
• Log P: 2.0648663
• 摩尔折射率: 98.6699 cm^3
• 极化性: 38.182167 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 5