1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 696435
• 分子式: C17H25ClN4OS
• 平均质量: 368.9246
• 单一同位素质量: 368.14376012
• SMILES: N1(C(=O)CSCCN2CCCC2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C17H25ClN4OS/c18-15-3-4-16(19-13-15)21-7-9-22(10-8-21)17(23)14-24-12-11-20-5-1-2-6-20/h3-4,13H,1-2,5-12,14H2
• InChIKey: KIYQVIWXQJCPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 1-(5-chloro-2-pyridinyl)-4-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2485892
• LogD (pH = 7.4): 0.43202317
• Log P: 1.9144646
• 摩尔折射率: 102.0128 cm^3
• 极化性: 38.893185 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6