N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 361881
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)ncsc1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1cscn1)CC1CCCO1
• InChI: InChI=1S/C23H31N3O2S/c1-18-5-2-3-6-20(18)14-25-10-8-19(9-11-25)13-26(15-21-7-4-12-28-21)23(27)22-16-29-17-24-22/h2-3,5-6,16-17,19,21H,4,7-15H2,1H3
• InChIKey: DDWMOHLMMCSFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16731735
• LogD (pH = 7.4): 1.6515712
• Log P: 3.4597719
• 摩尔折射率: 117.9438 cm^3
• 极化性: 45.166782 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.16
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7