1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 717513
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)C2(N)CCCC2)CCC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H29N5O/c1-13-19-10-15(21-13)12-22-8-4-5-14(11-22)9-20-16(23)17(18)6-2-3-7-17/h10,14H,2-9,11-12,18H2,1H3,(H,19,21)(H,20,23)
• InChIKey: OCKABOKWCUGHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.439497
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.652371
• LogD (pH = 7.4): -1.6300485
• Log P: 0.19161023
• 摩尔折射率: 90.8315 cm^3
• 极化性: 35.648266 Å^3
• 极化表面积: 87.04 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: 3
• Log P: -1.15
• LOG S: -1.86
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5