2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 425212
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CCc1ccccn1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H35N3O3/c1-28(16-12-20-7-5-6-15-27-20)26(30)24-19-23(31-2)10-11-25(24)32-22-13-17-29(18-14-22)21-8-3-4-9-21/h5-7,10-11,15,19,21-22H,3-4,8-9,12-14,16-18H2,1-2H3
• InChIKey: UHWZHRHEFQBMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-[2-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25404975
• LogD (pH = 7.4): 1.1101812
• Log P: 3.162689
• 摩尔折射率: 126.3534 cm^3
• 极化性: 49.058403 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.49
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7