N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 484662
• 分子式: C19H33N7O3
• 平均质量: 407.51042
• 单一同位素质量: 407.26448795
• SMILES: c1(n(nnn1)CCC(=O)NCC1(N2CCOCC2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(NCC1(CCCC1)N1CCOCC1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H33N7O3/c27-18(20-16-19(4-1-2-5-19)25-9-13-29-14-10-25)3-6-26-17(21-22-23-26)15-24-7-11-28-12-8-24/h1-16H2,(H,20,27)
• InChIKey: QDAVYYLTOFWARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.485873
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.4316916
• LogD (pH = 7.4): -0.8693235
• Log P: -0.64088136
• 摩尔折射率: 121.3781 cm^3
• 极化性: 42.064625 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.4
• LOG S: 0.04
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 8