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

• ChemBase编号: 733353
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1c(sc(c1)CN1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H26N4O2S/c1-17-25-15-22(30-17)16-27-11-8-20(9-12-27)29-21-7-4-5-18(13-21)23(28)26-14-19-6-2-3-10-24-19/h2-7,10,13,15,20H,8-9,11-12,14,16H2,1H3,(H,26,28)
• InChIKey: WFKJRRAMUBOXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12519892
• LogD (pH = 7.4): 1.6169329
• Log P: 2.1437397
• 摩尔折射率: 117.9267 cm^3
• 极化性: 45.34838 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.1
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7