1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 327504
• 分子式: C21H29N7O3
• 平均质量: 427.50006
• 单一同位素质量: 427.23318782
• SMILES: n1nn(cn1)CCC(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCn1cnnn1
• InChI: InChI=1S/C21H29N7O3/c29-21(5-7-28-15-22-23-24-28)27-6-1-2-18(14-27)26-10-8-25(9-11-26)13-17-3-4-19-20(12-17)31-16-30-19/h3-4,12,15,18H,1-2,5-11,13-14,16H2
• InChIKey: QPBMLJPZAHJREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.0425413
• LogD (pH = 7.4): -0.28294545
• Log P: 0.3871525
• 摩尔折射率: 127.5941 cm^3
• 极化性: 44.23645 Å^3
• 极化表面积: 88.85 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: 9
• 质子供体: 0
• Log P: 1.71
• LOG S: 0.76
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6