1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 364566
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCn1c(C)nc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H32N4O/c1-20-26-23-12-6-7-13-24(23)29(20)18-15-25(30)28-16-8-11-22(19-28)27(2)17-14-21-9-4-3-5-10-21/h3-7,9-10,12-13,22H,8,11,14-19H2,1-2H3
• InChIKey: BIGDQSQTTORBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: N-methyl-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41118875
• LogD (pH = 7.4): 1.8510119
• Log P: 3.4589937
• 摩尔折射率: 121.3034 cm^3
• 极化性: 48.23893 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.38
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7