5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 578907
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCN1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCN1CCCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34ClN3O2/c24-18-7-8-22(21(17-18)23(28)25-11-16-26-12-3-4-13-26)29-20-9-14-27(15-10-20)19-5-1-2-6-19/h7-8,17,19-20H,1-6,9-16H2,(H,25,28)
• InChIKey: ROAIOLONBUWJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(1-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.687345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7086952
• LogD (pH = 7.4): 0.40293422
• Log P: 3.2998855
• 摩尔折射率: 118.7255 cm^3
• 极化性: 46.03028 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.16
• LOG S: -4.63
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7