N-{1-cyclopentyl-7-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide

• ChemBase编号: 391121
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N1CCC(CC1)c1ccncc1)C1CCCC1
• InChI: InChI=1S/C30H31N5O2/c36-29(23-6-2-1-3-7-23)33-24-18-26(28-27(19-24)32-20-35(28)25-8-4-5-9-25)30(37)34-16-12-22(13-17-34)21-10-14-31-15-11-21/h1-3,6-7,10-11,14-15,18-20,22,25H,4-5,8-9,12-13,16-17H2,(H,33,36)
• InChIKey: XGSGCSNUYVBUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-cyclopentyl-7-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide
• IUPAC传统名: N-{1-cyclopentyl-7-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1,3-benzodiazol-5-yl}benzamide
• 别名: N-(1-cyclopentyl-7-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1H-benzimidazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.612516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1022854
• LogD (pH = 7.4): 4.2786746
• Log P: 4.2812757
• 摩尔折射率: 145.3124 cm^3
• 极化性: 55.67069 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.58
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5