4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 527754
• 分子式: C22H37ClN4OS
• 平均质量: 441.07338
• 单一同位素质量: 440.2376605
• SMILES: n1c(sc(c1Cl)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)N(C)C
• InChI: InChI=1S/C22H37ClN4OS/c1-25(2)22-24-21(23)20(29-22)16-26(15-19-8-5-13-28-19)14-17-9-11-27(12-10-17)18-6-3-4-7-18/h17-19H,3-16H2,1-2H3
• InChIKey: MMTZJONWYUQFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9426443
• LogD (pH = 7.4): 1.462137
• Log P: 4.5830884
• 摩尔折射率: 124.2982 cm^3
• 极化性: 47.737854 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.03
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7