N-cyclopropyl-3-{1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 337756
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(CC2)CCC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H26N6O2/c27-19(22-18-6-7-18)8-3-15-9-11-25(12-10-15)20(28)17-4-1-16(2-5-17)13-26-14-21-23-24-26/h1-2,4-5,14-15,18H,3,6-13H2,(H,22,27)
• InChIKey: TYPZOZHVICMRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.473898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9637556
• LogD (pH = 7.4): 0.963756
• Log P: 0.963756
• 摩尔折射率: 118.5071 cm^3
• 极化性: 39.62272 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -4.17
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7