(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol

• ChemBase编号: 429389
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: c1(ncc(s1)CN1CCC(CC1)(CO)CCCc1ccccc1)N(C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H31N3OS/c1-23(2)20-22-15-19(26-20)16-24-13-11-21(17-25,12-14-24)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,25H,6,9-14,16-17H2,1-2H3
• InChIKey: VNNWNKSLGUXDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• 别名: [1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4208618
• LogD (pH = 7.4): 3.193481
• Log P: 4.1223397
• 摩尔折射率: 110.3335 cm^3
• 极化性: 42.267406 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.54
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7