N-[5-(3-phenylpiperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 427185
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)CC(c2ccccc2)CCC1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H29N5O2/c1-20(34)31-26-17-23(28(35)32-14-7-10-22(18-32)21-8-3-2-4-9-21)16-25-27(26)33(19-30-25)15-12-24-11-5-6-13-29-24/h2-6,8-9,11,13,16-17,19,22H,7,10,12,14-15,18H2,1H3,(H,31,34)
• InChIKey: DIZKCANWMPVCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(3-phenylpiperidine-1-carbonyl)-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: N-[6-(3-phenylpiperidine-1-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazol-4-yl]acetamide
• 别名: N-{5-[(3-phenyl-1-piperidinyl)carbonyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazol-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.448672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8689466
• LogD (pH = 7.4): 3.1879644
• Log P: 3.1933112
• 摩尔折射率: 136.9415 cm^3
• 极化性: 52.663578 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.52
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6