2-(1H-1,3-benzodiazol-1-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 402506
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H27N5O/c1-16(27-15-24-19-4-2-3-5-20(19)27)22(28)25-11-8-18(9-12-25)21-23-10-13-26(21)14-17-6-7-17/h2-5,10,13,15-18H,6-9,11-12,14H2,1H3
• InChIKey: NUQAAKKJCAZGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-methyl-2-oxoethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5037651
• LogD (pH = 7.4): 2.4132657
• Log P: 2.4488873
• 摩尔折射率: 108.0897 cm^3
• 极化性: 42.824062 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.07
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5