N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 628085
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1cnn(c1)CCC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)CCn1cncn1
• InChI: InChI=1S/C19H27N5O/c1-22(19(25)10-13-24-16-20-15-21-24)18-8-5-11-23(14-18)12-9-17-6-3-2-4-7-17/h2-4,6-7,15-16,18H,5,8-14H2,1H3
• InChIKey: QJEUVNBLNGLCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.426066
• LogD (pH = 7.4): 0.2921878
• Log P: 1.5673351
• 摩尔折射率: 111.133 cm^3
• 极化性: 38.033833 Å^3
• 极化表面积: 54.26 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: 2.63
• LOG S: -1.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7