N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 685757
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C1CN(C2CCN(CC2)C(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H35N5O/c1-17(2)27-13-10-19(11-14-27)28-12-6-7-18(15-28)23(29)26(3)16-22-24-20-8-4-5-9-21(20)25-22/h4-5,8-9,17-19H,6-7,10-16H2,1-3H3,(H,24,25)
• InChIKey: HXANUSBHYBPGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(1-isopropylpiperidin-4-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-1'-isopropyl-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.492402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.736119
• LogD (pH = 7.4): -1.2114621
• Log P: 1.7698859
• 摩尔折射率: 117.3002 cm^3
• 极化性: 46.93876 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.46
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5