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

• ChemBase编号: 569009
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C25H34N4O2/c1-27(2)23-11-6-9-21(18-23)25(31)29-16-7-8-20(19-29)12-13-24(30)28(3)17-14-22-10-4-5-15-26-22/h4-6,9-11,15,18,20H,7-8,12-14,16-17,19H2,1-3H3
• InChIKey: YTLUYWBSKSQGMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.577937
• LogD (pH = 7.4): 2.6285343
• Log P: 2.6292114
• 摩尔折射率: 125.0879 cm^3
• 极化性: 47.41359 Å^3
• 极化表面积: 56.75 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: 1.9
• LOG S: -4.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7