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

• ChemBase编号: 590275
• 分子式: C23H34ClN5S
• 平均质量: 448.06756
• 单一同位素质量: 447.22234479
• SMILES: n1c(sc(c1Cl)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)N(C)C
• Canonical SMILES: CN(c1sc(c(n1)Cl)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H34ClN5S/c1-27(2)23-26-22(24)21(30-23)17-28(16-19-6-5-11-25-14-19)15-18-9-12-29(13-10-18)20-7-3-4-8-20/h5-6,11,14,18,20H,3-4,7-10,12-13,15-17H2,1-2H3
• InChIKey: UKPBBMGAKZTXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)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): -0.37583417
• LogD (pH = 7.4): 1.7758837
• Log P: 4.6713
• 摩尔折射率: 128.4992 cm^3
• 极化性: 49.090954 Å^3
• 极化表面积: 35.5 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: 3.97
• LOG S: -3.32
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7