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

• ChemBase编号: 742657
• 分子式: C19H26ClN5S
• 平均质量: 391.96124
• 单一同位素质量: 391.15974454
• SMILES: n1c(sc(c1Cl)CNC1CN(Cc2ncccc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CNC1CCCN(C1)Cc1ccccn1)N1CCCC1
• InChI: InChI=1S/C19H26ClN5S/c20-18-17(26-19(23-18)25-10-3-4-11-25)12-22-16-7-5-9-24(14-16)13-15-6-1-2-8-21-15/h1-2,6,8,16,22H,3-5,7,9-14H2
• InChIKey: PIDLFBSQCGDCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-3-amine
• 别名: N-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1-(2-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8528119
• LogD (pH = 7.4): 2.6498375
• Log P: 3.4176216
• 摩尔折射率: 108.7713 cm^3
• 极化性: 41.73311 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.7
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6