4-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 473688
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: n1c(csc1)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cscn1)CN1CCCC1
• InChI: InChI=1S/C14H23N3OS/c18-14(11-17-5-1-2-6-17)3-7-16(8-4-14)9-13-10-19-12-15-13/h10,12,18H,1-9,11H2
• InChIKey: KULXXBOSGWFZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol
• 别名: 4-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.09672
• LogD (pH = 7.4): -2.2914612
• Log P: 0.32117754
• 摩尔折射率: 78.4609 cm^3
• 极化性: 30.575264 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -0.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4