N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 501132
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCc1ccncc1
• Canonical SMILES: CN(C(=O)CCc1ccncc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-20-6-3-4-8-23(20)13-17-27-16-5-7-22(19-27)18-26(2)24(28)10-9-21-11-14-25-15-12-21/h3-4,6,8,11-12,14-15,22H,5,7,9-10,13,16-19H2,1-2H3
• InChIKey: RRAWZZCHRCBJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-4-yl)propanamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07221465
• LogD (pH = 7.4): 1.5754697
• Log P: 3.5338192
• 摩尔折射率: 116.0044 cm^3
• 极化性: 44.843136 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8